Computational study on the geometry optimization and excited State properties of Riboflavin by ArgusLab 4.0.1.

Ambreen  Hafeez; Afshan  Naz; Sadaf  Naeem; Khalida  Bano; Naheed  Akhtar

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Computational study on the geometry optimization and excited State properties of Riboflavin by ArgusLab 4.0.1.

Author(s)

Ambreen Hafeez Department of Biochemistry, Biophysics Research Unit, University of Karachi, Pakistan

Afshan Naz Department of Biochemistry, Biophysics Research Unit, University of Karachi, Pakistan

Sadaf Naeem Department of Biochemistry, Biophysics Research Unit, University of Karachi, Pakistan

Khalida Bano Department of Biochemistry, Biophysics Research Unit, University of Karachi, Pakistan

Naheed Akhtar Department of Biochemistry, Biophysics Research Unit, University of Karachi, Pakistan

Abstract

Riboflavin (vitamin B2) belongs to a group of respiratory enzymes that occur widely in animals and plants participating in vital oxidation- reduction processes in the body. A computational study was conducted on riboflavin by ArgusLab 4.0.1 to obtain the most active conformation of riboflavin and to analyze its excited-state properties. The best conformation of riboflavin was found to be -199.2173 kcal/mol which is the minimum potential energy calculated by geometry convergence function by ArgusLab software; performed according to Hartree-Fock calculation method. Electronic transition states (ground and excited), were also calculated and visualized by semi-empirical ZINDO method by ArgusLab from which molecular properties such as energies, wave function and dipole moments were established. All the results obtained from geometry optimization and excited-state properties lead us to delineate the active sites with charged groups of riboflavin to interact with the receptors. Such types of investigations are significant for drug -receptor interactions.

Publication Details

Page(s) 487-493

DOI DOI not available

Published Journal: Pakistan Journal of Pharmaceutical Sciences, Volume: 26, Issue: 3, Year: 2013

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